CID 16197256

111129-46-5

Structural Information

Molecular Formula
C69H58N8O25S6
SMILES
CC1=C(C=C(C=C1)C(=O)NC2=C3C(=CC(=CC3=C(C=C2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)NC(=O)C4=CC(=C(C=C4)C)NC(=O)C5=CC(=C(C=C5)C)NC(=O)NC6=C(C=CC(=C6)C(=O)NC7=C(C=CC(=C7)C(=O)NC8=C(C=CC(=C8)C(=O)NC9=C1C(=CC(=CC1=C(C=C9)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)C)C)C
InChI
InChI=1S/C69H58N8O25S6/c1-33-7-13-39(63(78)70-49-19-21-57(105(91,92)93)47-29-45(103(85,86)87)31-59(61(47)49)107(97,98)99)23-51(33)72-65(80)41-15-9-35(3)53(25-41)74-67(82)43-17-11-37(5)55(27-43)76-69(84)77-56-28-44(18-12-38(56)6)68(83)75-54-26-42(16-10-36(54)4)66(81)73-52-24-40(14-8-34(52)2)64(79)71-50-20-22-58(106(94,95)96)48-30-46(104(88,89)90)32-60(62(48)50)108(100,101)102/h7-32H,1-6H3,(H,70,78)(H,71,79)(H,72,80)(H,73,81)(H,74,82)(H,75,83)(H2,76,77,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H,97,98,99)(H,100,101,102)
InChIKey
WOXZICZKYJZDJM-UHFFFAOYSA-N
Compound name
8-[[4-methyl-3-[[4-methyl-3-[[4-methyl-3-[[2-methyl-5-[[2-methyl-5-[[2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1590.1837 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1591.1910 349.6
[M+Na]+ 1613.1729 364.1
[M-H]- 1589.1764 363.4
[M+NH4]+ 1608.2175 358.4
[M+K]+ 1629.1469 349.1
[M+H-H2O]+ 1573.1810 337.3
[M+HCOO]- 1635.1819 357.1
[M+CH3COO]- 1649.1976 356.9
[M+Na-2H]- 1611.1584 379.8
[M]+ 1590.1832 393.2
[M]- 1590.1842 393.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.